[2-(acetyloxymethyl)-6-cyano-5-oxo-1,3,3a,4-tetrahydropentalen-2-yl]methyl acetate

C15H17NO5 — CID 11197067

IUPAC[2-(acetyloxymethyl)-6-cyano-5-oxo-1,3,3a,4-tetrahydropentalen-2-yl]methyl acetate
SMILESCC(=O)OCC1(COC(C)=O)CC2=C(C#N)C(=O)CC2C1
InChIInChI=1S/C15H17NO5/c1-9(17)20-7-15(8-21-10(2)18)4-11-3-14(19)13(6-16)12(11)5-15/h11H,3-5,7-8H2,1-2H3
InChIKeyFJOXSQZRRMPQJN-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.30
Rot. Bonds4

About [2-(acetyloxymethyl)-6-cyano-5-oxo-1,3,3a,4-tetrahydropentalen-2-yl]methyl acetate

[2-(acetyloxymethyl)-6-cyano-5-oxo-1,3,3a,4-tetrahydropentalen-2-yl]methyl acetate (PubChem CID 11197067) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-6-cyano-5-oxo-1,3,3a,4-tetrahydropentalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-6-cyano-5-oxo-1,3,3a,4-tetrahydropentalen-2-yl]methyl acetate
PubChem CID11197067
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name[2-(acetyloxymethyl)-6-cyano-5-oxo-1,3,3a,4-tetrahydropentalen-2-yl]methyl acetate
SMILESCC(=O)OCC1(COC(C)=O)CC2=C(C#N)C(=O)CC2C1
InChIInChI=1S/C15H17NO5/c1-9(17)20-7-15(8-21-10(2)18)4-11-3-14(19)13(6-16)12(11)5-15/h11H,3-5,7-8H2,1-2H3
InChIKeyFJOXSQZRRMPQJN-UHFFFAOYSA-N
XLogP1.30
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-6-cyano-5-oxo-1,3,3a,4-tetrahydropentalen-2-yl]methyl acetate?
The IUPAC name of [2-(acetyloxymethyl)-6-cyano-5-oxo-1,3,3a,4-tetrahydropentalen-2-yl]methyl acetate (CID 11197067) is [2-(acetyloxymethyl)-6-cyano-5-oxo-1,3,3a,4-tetrahydropentalen-2-yl]methyl acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-6-cyano-5-oxo-1,3,3a,4-tetrahydropentalen-2-yl]methyl acetate?
The canonical SMILES for [2-(acetyloxymethyl)-6-cyano-5-oxo-1,3,3a,4-tetrahydropentalen-2-yl]methyl acetate is CC(=O)OCC1(COC(C)=O)CC2=C(C#N)C(=O)CC2C1.
What is the InChIKey of [2-(acetyloxymethyl)-6-cyano-5-oxo-1,3,3a,4-tetrahydropentalen-2-yl]methyl acetate?
The InChIKey is FJOXSQZRRMPQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-9(17)20-7-15(8-21-10(2)18)4-11-3-14(19)13(6-16)12(11)5-15/h11H,3-5,7-8H2,1-2H3.
What are the key properties of [2-(acetyloxymethyl)-6-cyano-5-oxo-1,3,3a,4-tetrahydropentalen-2-yl]methyl acetate?
[2-(acetyloxymethyl)-6-cyano-5-oxo-1,3,3a,4-tetrahydropentalen-2-yl]methyl acetate has a molecular weight of 291.30 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-6-cyano-5-oxo-1,3,3a,4-tetrahydropentalen-2-yl]methyl acetate is sourced from PubChem (CID 11197067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).